2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one

C32H34N4O2 — CID 16885757

IUPAC2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C32H34N4O2/c1-25-14-16-26(17-15-25)29-18-19-31(38)36(33-29)20-8-13-30(37)34-21-23-35(24-22-34)32(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-7,9-12,14-19,32H,8,13,20-24H2,1H3
InChIKeyBRULFKXYKIAXPN-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.93
Rot. Bonds8

About 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one

2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one (PubChem CID 16885757) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one
PubChem CID16885757
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C32H34N4O2/c1-25-14-16-26(17-15-25)29-18-19-31(38)36(33-29)20-8-13-30(37)34-21-23-35(24-22-34)32(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-7,9-12,14-19,32H,8,13,20-24H2,1H3
InChIKeyBRULFKXYKIAXPN-UHFFFAOYSA-N
XLogP4.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]-6-phenylpyridazin-3-one
CID 16884527
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 121051527
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 121051087
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)butanamide
CID 16885773
6-(4-methylphenyl)-2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
CID 16885771
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-6-phenylpyridazin-3-one
CID 16884417
N-methyl-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
CID 16885772
2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one
CID 16884528
2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 16885034
2-[4-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one
CID 25280934
N-butan-2-yl-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885644
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one (CID 16885757) is 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one?
The InChIKey is BRULFKXYKIAXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-25-14-16-26(17-15-25)29-18-19-31(38)36(33-29)20-8-13-30(37)34-21-23-35(24-22-34)32(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-7,9-12,14-19,32H,8,13,20-24H2,1H3.
What are the key properties of 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one?
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one has a molecular weight of 506.65 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 16885757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).